Information card for entry 1555387

Structure parameters

• Formula: C37 H42 N4 O6
• Calculated formula: C37 H42 N4 O6
• SMILES: C(NC(=O)[C@@H]1CCCN1C(=O)N(C1C=CCC=C1)NC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.O(CC)C(=O)C
• Title of publication: Azopeptides: Synthesis and Pericyclic Chemistry.
• Authors of publication: Chingle, Ramesh; Lubell, William D.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5400 - 5403
• a: 7.8202 ± 0.0005 Å
• b: 15.433 ± 0.0009 Å
• c: 28.4386 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3432.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No